[Wannier] write wfc file

[Mostofi, Arash]

Dear Haicheng,

pw2wannier90 is also able to run on multiple processors in my experience, but unless you set the input parameter “wf_collect" to “true" in the scf/nscf calculation input files, you must run it with the same number of processors as the scf/nscf calculations.

If you are using an HPC machine where the calculations are done on a set of compute nodes with some associated local hard disks, you many need to copy the wfc files generated by the scf/nscf calculations back to a suitable location where you can then reuse them for the pw2wannier90 calculation. Alternatively avoid this step by running the pw2wannier90 calculation back-to-back with the scf/nscf in a single workflow.

Best wishes,
Arash

—
Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, CDT in Theory and Simulation of Materials
Imperial College London



On 25 Apr 2017, at 11:49, Haichang Lu <hl432 at cam.ac.uk<mailto:hl432 at cam.ac.uk>> wrote:

Dear all,
I am using pw2wannier90.x to generate bloch state overlap. However, it said that error of opening seedname.wfc1 file in pw2wan.out.
When calculating nscf, the wfc file is not written. However, the wfc file comes up during the calculation and disappear after it finished.

I wonder why pw2wannier90 need wfc file and how can i write it?

I use multiple processor in nscf calculation but pw2wannier90 can only do 1 single process calculation. Should I use 1 processor to generate only wfc1 file?

Thanks


--
Haichang Lu
Department of Engineering , University of Cambridge

Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge
CB3 0FA, United Kingdom

St. Edmund's college
Tel: +44(0) 7778 392573
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